tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate

C20H30N4O5 — CID 11384222

IUPACtert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate
SMILESCC(=O)NCc1ccc(CN(NC(=O)OC(C)(C)C)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H30N4O5/c1-15(25)21-13-16-5-7-17(8-6-16)14-24(22-18(26)29-20(2,3)4)19(27)23-9-11-28-12-10-23/h5-8H,9-14H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyLSHCFOYAXPGXRG-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.02
Rot. Bonds4

About tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate

tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate (PubChem CID 11384222) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate
PubChem CID11384222
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nametert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate
SMILESCC(=O)NCc1ccc(CN(NC(=O)OC(C)(C)C)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H30N4O5/c1-15(25)21-13-16-5-7-17(8-6-16)14-24(22-18(26)29-20(2,3)4)19(27)23-9-11-28-12-10-23/h5-8H,9-14H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyLSHCFOYAXPGXRG-UHFFFAOYSA-N
XLogP2.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate?
The IUPAC name of tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate (CID 11384222) is tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate is CC(=O)NCc1ccc(CN(NC(=O)OC(C)(C)C)C(=O)N2CCOCC2)cc1.
What is the InChIKey of tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate?
The InChIKey is LSHCFOYAXPGXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-15(25)21-13-16-5-7-17(8-6-16)14-24(22-18(26)29-20(2,3)4)19(27)23-9-11-28-12-10-23/h5-8H,9-14H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate?
tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate has a molecular weight of 406.48 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(acetamidomethyl)phenyl]methyl-(morpholine-4-carbonyl)amino]carbamate is sourced from PubChem (CID 11384222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).